oxpoconazole_CONF320_water

Title:	oxpoconazole_CONF320_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211873
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF320_water
Cl	-5.855055	2.676738	-2.274079
O	2.844286	1.398168	0.900189
O	1.947616	-2.189767	-1.536580
N	2.613723	-0.651826	-0.005471
N	1.412267	-2.564047	0.635923
N	1.213146	-4.002370	2.290486
C	2.436096	0.103273	1.277488
C	3.358751	0.170096	-0.991925
C	3.868313	1.263543	-0.058313
C	0.991741	0.206356	1.761376
C	3.344654	-0.406607	2.392366
C	4.520900	-0.576031	-1.627969
C	2.439300	0.775717	-2.050646
C	-0.019879	0.674133	0.725476
C	2.012326	-1.778467	-0.395422
C	-1.424226	0.701235	1.310794
C	-2.502970	1.204614	0.386796
C	0.081733	-2.903833	0.693943
C	2.046110	-3.269399	1.608397
C	-3.765569	1.491889	0.907114
C	-2.307367	1.388564	-0.978377
C	-0.018207	-3.772827	1.734269
C	-4.799065	1.941695	0.103005
C	-3.330766	1.839373	-1.802929
C	-4.570692	2.112000	-1.254536
H	4.823345	0.984359	0.403643
H	4.003918	2.216702	-0.568261
H	1.004544	0.911370	2.597744
H	0.677287	-0.743997	2.195256
H	4.359413	-0.601289	2.045934
H	2.966052	-1.316657	2.850034
H	3.392501	0.347120	3.178645
H	4.195185	-1.299600	-2.371559
H	5.121814	-1.092478	-0.878632
H	5.168875	0.142335	-2.132652
H	1.640634	1.366491	-1.601075
H	3.020808	1.441449	-2.689969
H	1.988803	0.018825	-2.687626
H	0.248315	1.670236	0.366492
H	-0.004912	0.017238	-0.148859
H	-1.426910	1.315764	2.215680
H	-1.693747	-0.306974	1.644073
H	-0.652503	-2.496057	0.019708
H	3.116114	-3.241279	1.736484
H	-3.948406	1.363732	1.967306
H	-1.346383	1.184638	-1.431367
H	-0.910475	-4.245040	2.112089
H	-5.767927	2.158590	0.531801
H	-3.152479	1.974671	-2.860983

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.734354
O2	C7	1.409158
O2	C9	1.409071
O3	C15	1.214741
N4	C7	1.499236
N4	C8	1.484491
N4	C15	1.335313
N5	C15	1.428593
N5	C18	1.374460
N5	C19	1.358302
N6	C22	1.370510
N6	C19	1.302429
C7	C10	1.526740
C7	C11	1.525912
C8	C13	1.527435
C8	C9	1.525422
C8	C12	1.520476
C9	H26	1.097011
C9	H27	1.089471
C10	C14	1.521604
C10	H28	1.093947
C10	H29	1.091011
C11	H32	1.090242
C11	H30	1.089794
C11	H31	1.086734
C12	H35	1.091158
C12	H34	1.090560
C12	H33	1.087460
C13	H37	1.090910
C13	H36	1.090411
C13	H38	1.087003
C14	C16	1.521684
C14	H40	1.093708
C14	H39	1.092254
C16	C17	1.506934
C16	H42	1.095537
C16	H41	1.093834
C17	C20	1.395498
C17	C21	1.391329
C18	C22	1.359197
C18	H43	1.077022
C19	H44	1.078010
C20	C23	1.384569
C20	H45	1.083449
C21	C24	1.389410
C21	H46	1.081793
C22	H47	1.077903
C23	C25	1.387111
C23	H48	1.081482
C24	C25	1.382923
C24	H49	1.081467

Solvation input


CPCM Dielectric	-0.03655423Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51123858	Eh
Nuclear Repulsion	2409.39669211	Eh
Electronic Energy	-3922.90793070	Eh
One Electron Energy	-6855.39312990	Eh
Two Electron Energy	2932.48519920	Eh
Potential Energy	-3021.67131269	Eh
Kinetic Energy	1508.16007411	Eh
Virial Ratio	2.00354814
Dispersion correction	-0.029624831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.24886	-31.43497	1.81390
y	-1.80221	3.48863	1.68642
z	9.05833	-8.32842	0.72991
μ [Debye]			6.56307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51123858	Eh
Final Single Point Energy	-1513.54086342
CPCM Dielectric	-0.03655423	Eh
Nuclear Repulsion	2409.39669211	Eh
Dispersion correction	-0.029624831	Eh

Report data

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